Journal
NANO ENERGY
Volume 74, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.nanoen.2020.104826
Keywords
PbS; Doping; Thermoelectric; Multiscale structure; Band configuration
Categories
Funding
- National Key R&D Program of China [2017YFB0310400]
- National Natural Science Foundation of China [51572111]
- Key RD Plan [BE2019094]
- Postdoctoral Science Foundation of China [2019M661739]
- Six Talent Peaks Project in Jiangsu Province [TD-XCL-004]
- Qing Lan Project of Jiangsu Province [[2016]15]
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PbS shares several similar features with PbTe and PbSe, and it is much more earth-abundant and inexpensive, which is characteristic of promising Te/Se-free thermoelectric materials for intermediate temperature power generation. However, its thermal conductivity is much higher than those of PbTe and PbSe, which bring a big challenge for obtaining high-performance PbS. In this study, we rationally integrate multiscale structure involving point defects, nanoprecipitates, grain boundaries and dislocations in PbS by doping for decreasing lattice thermal conductivity and simultaneously tuning energy band configuration. Density functional theory (DFT) calculations demonstrate that the Cl-S-Sb-Pb defects with the lowest formation energy create an obvious shallow donor band and push upward-moving Fermi level, in good agreement with high electrical transport properties. Remarkably, PbS-0.067%PbCl2-1.5%Sb sample presents outstanding ZT of similar to 1.0 at 823 K and averaged ZT of similar to 0.62 at 423-823 K due to a low lattice thermal conductivity and a high power factor.
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